N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 400080
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C27H37N3O/c1-22-8-2-3-9-24(22)15-19-29-17-13-23(14-18-29)21-30(26-11-4-5-12-26)27(31)20-25-10-6-7-16-28-25/h2-3,6-10,16,23,26H,4-5,11-15,17-21H2,1H3
• InChIKey: WFAXAICDOHVYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4413376
• LogD (pH = 7.4): 2.9071252
• Log P: 4.788246
• 摩尔折射率: 127.5434 cm^3
• 极化性: 49.642666 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8