[(3-chlorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 443873
• 分子式: C25H35ClN4
• 平均质量: 427.0252
• 单一同位素质量: 426.25502482
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(Cl)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C25H35ClN4/c1-28-13-9-25(10-14-28)30-15-7-22(8-16-30)19-29(18-21-5-11-27-12-6-21)20-23-3-2-4-24(26)17-23/h2-6,11-12,17,22,25H,7-10,13-16,18-20H2,1H3
• InChIKey: SKLFEAPWGXQLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3-chlorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (3-chlorobenzyl)[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5107536
• LogD (pH = 7.4): -0.6514609
• Log P: 3.539701
• 摩尔折射率: 127.5814 cm^3
• 极化性: 49.809284 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.27
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7