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

• ChemBase编号: 483316
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C1NCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C1CCCN1
• InChI: InChI=1S/C25H39N3O/c1-20-7-2-3-8-22(20)14-18-27-16-12-21(13-17-27)19-28(23-9-4-5-10-23)25(29)24-11-6-15-26-24/h2-3,7-8,21,23-24,26H,4-6,9-19H2,1H3
• InChIKey: RMUUMJDAHGCQFR-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)pyrrolidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.614678
• LogD (pH = 7.4): -0.32673657
• Log P: 3.9119325
• 摩尔折射率: 120.771 cm^3
• 极化性: 47.265106 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.75
• LOG S: -5.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7