{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 553069
• 分子式: C27H30ClN3O
• 平均质量: 447.9996
• 单一同位素质量: 447.20774028
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H30ClN3O/c1-30(20-22-10-14-29-15-11-22)26(18-21-6-3-2-4-7-21)23-12-16-31(17-13-23)27(32)24-8-5-9-25(28)19-24/h2-11,14-15,19,23,26H,12-13,16-18,20H2,1H3
• InChIKey: JWGBCNKAHHNFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(3-chlorobenzoyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5269727
• LogD (pH = 7.4): 2.7160907
• Log P: 4.942392
• 摩尔折射率: 131.4972 cm^3
• 极化性: 50.614563 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7