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

• ChemBase编号: 360849
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: N1(C(=O)CCC2CN(Cc3cc(Cl)ccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H31ClN4O/c25-22-7-3-5-21(17-22)19-27-12-4-6-20(18-27)9-10-24(30)29-15-13-28(14-16-29)23-8-1-2-11-26-23/h1-3,5,7-8,11,17,20H,4,6,9-10,12-16,18-19H2
• InChIKey: YZIBXSJUVCBMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3-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): 0.5271639
• LogD (pH = 7.4): 3.126148
• Log P: 4.0583563
• 摩尔折射率: 123.2073 cm^3
• 极化性: 47.239853 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: -4.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6