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

• ChemBase编号: 768961
• 分子式: C33H46FN5O
• 平均质量: 547.7496432
• 单一同位素质量: 547.36863934
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C33H46FN5O/c1-35-14-6-15-38(18-17-35)33(40)12-11-28-25-39(29-23-26-7-2-3-8-27(26)24-29)16-13-31(28)36-19-21-37(22-20-36)32-10-5-4-9-30(32)34/h2-5,7-10,28-29,31H,6,11-25H2,1H3/t28-,31+/m0/s1
• InChIKey: FJPDGNLVUBEKST-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-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-dihydro-1H-inden-2-yl)-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-dihydro-1H-inden-2-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.126471
• LogD (pH = 7.4): 0.7256877
• Log P: 3.806415
• 摩尔折射率: 162.3665 cm^3
• 极化性: 62.10838 Å^3
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.11
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 6