N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 412492
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N(C(=O)CCc1ncccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C25H34N4O/c30-25(11-10-23-7-3-4-15-27-23)29(20-22-6-5-14-26-18-22)19-21-12-16-28(17-13-21)24-8-1-2-9-24/h3-7,14-15,18,21,24H,1-2,8-13,16-17,19-20H2
• InChIKey: MFXZEKQUVRGHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-pyridinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8718718
• LogD (pH = 7.4): 0.19892153
• Log P: 2.7011251
• 摩尔折射率: 120.1395 cm^3
• 极化性: 47.03458 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8