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

• ChemBase编号: 726321
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C27H37N3O/c1-22-6-2-3-7-25(22)14-19-29-17-12-24(13-18-29)21-30(26-8-4-5-9-26)27(31)20-23-10-15-28-16-11-23/h2-3,6-7,10-11,15-16,24,26H,4-5,8-9,12-14,17-21H2,1H3
• InChIKey: MEEOPIIFIIENEX-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-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-4-yl)acetamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(4-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9693984
• LogD (pH = 7.4): 2.5199454
• Log P: 4.4023957
• 摩尔折射率: 127.9154 cm^3
• 极化性: 49.64174 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: -4.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8