N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 451372
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N(C(=O)c1cnc(cc1)C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-19-8-9-22(16-26-19)24(29)28(18-21-5-4-12-25-15-21)17-20-10-13-27(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-18H2,1H3
• InChIKey: DKWHBBYZJWCVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-6-methyl-N-(3-pyridinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0215709
• LogD (pH = 7.4): 0.031884365
• Log P: 2.5338454
• 摩尔折射率: 116.5024 cm^3
• 极化性: 44.894073 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6