3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 569366
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(Cl)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H31ClN4O/c25-22-9-6-21(7-10-22)19-27-13-3-4-20(18-27)8-11-24(30)29-16-14-28(15-17-29)23-5-1-2-12-26-23/h1-2,5-7,9-10,12,20H,3-4,8,11,13-19H2
• InChIKey: ASGOESCRDRVRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(4-chlorobenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5606494
• LogD (pH = 7.4): 3.1598687
• Log P: 4.0583563
• 摩尔折射率: 123.2073 cm^3
• 极化性: 47.239243 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.84
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6