3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 359774
• 分子式: C33H48FN5O3
• 平均质量: 581.7643232
• 单一同位素质量: 581.37411864
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)N2CCN(CCC2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCN(CC1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H48FN5O3/c1-35-15-7-16-39(19-18-35)32(40)13-12-26-24-36(25-27-8-6-11-31(41-2)33(27)42-3)17-14-29(26)37-20-22-38(23-21-37)30-10-5-4-9-28(30)34/h4-6,8-11,26,29H,7,12-25H2,1-3H3/t26-,29+/m0/s1
• InChIKey: WSBRPIZIEOLILF-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.2680867
• LogD (pH = 7.4): 1.0257475
• Log P: 3.1027558
• 摩尔折射率: 167.5581 cm^3
• 极化性: 64.34165 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.34
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7