N-(cyclopropylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-propylpiperidine-4-carboxamide

• ChemBase编号: 776148
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(N(CC1CC1)CCC)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)CC1CC1
• InChI: InChI=1S/C25H40N4O/c1-3-13-29(18-21-7-8-21)25(30)22-9-16-28(17-10-22)24-11-14-27(15-12-24)19-23-6-4-5-20(2)26-23/h4-6,21-22,24H,3,7-19H2,1-2H3
• InChIKey: HWSKBOLOKSCHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-propylpiperidine-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-propylpiperidine-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1'-[(6-methyl-2-pyridinyl)methyl]-N-propyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7020565
• LogD (pH = 7.4): -0.014785006
• Log P: 2.3100462
• 摩尔折射率: 123.1763 cm^3
• 极化性: 48.2698 Å^3
• 极化表面积: 39.68 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: 1.88
• LOG S: -2.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6