3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 372703
• 分子式: C35H46N4O2
• 平均质量: 554.76534
• 单一同位素质量: 554.36207673
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)CC(c2ccccc2)c2ccccc2)N(C)C)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H46N4O2/c1-36(2)34-20-21-37(27-33(28-10-6-4-7-11-28)29-12-8-5-9-13-29)26-30(34)14-19-35(40)39-24-22-38(23-25-39)31-15-17-32(41-3)18-16-31/h4-13,15-18,30,33-34H,14,19-27H2,1-3H3/t30-,34+/m0/s1
• InChIKey: PBHAHZHTUYLAJK-BFGHFXMOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-(2,2-diphenylethyl)-3-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-N,N-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9644305
• LogD (pH = 7.4): 1.3862702
• Log P: 4.998084
• 摩尔折射率: 169.2846 cm^3
• 极化性: 65.40939 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.23
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8