1-{4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 706172
• 分子式: C27H43N3O
• 平均质量: 425.64982
• 单一同位素质量: 425.34061301
• SMILES: N1(C(=O)C)CCC(N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H43N3O/c1-22-7-3-4-8-25(22)13-18-28-16-11-24(12-17-28)21-30(26-9-5-6-10-26)27-14-19-29(20-15-27)23(2)31/h3-4,7-8,24,26-27H,5-6,9-21H2,1-2H3
• InChIKey: HLYBLUNQBQXKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0779767
• LogD (pH = 7.4): -1.7115341
• Log P: 3.8125343
• 摩尔折射率: 130.8015 cm^3
• 极化性: 50.955894 Å^3
• 极化表面积: 26.79 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: 3.2
• LOG S: -2.84
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7