1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 521514
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C1N(C)CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CCCCCN1C)NCc1ccccn1
• InChI: InChI=1S/C25H39N5O2/c1-28-14-6-2-3-8-23(28)25(32)30-17-11-22(12-18-30)29-15-9-20(10-16-29)24(31)27-19-21-7-4-5-13-26-21/h4-5,7,13,20,22-23H,2-3,6,8-12,14-19H2,1H3,(H,27,31)
• InChIKey: JHKMNJQNJBRQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(1-methyl-2-azepanyl)carbonyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2440014
• LogD (pH = 7.4): -2.0109904
• Log P: 0.9203762
• 摩尔折射率: 126.662 cm^3
• 极化性: 49.54249 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.22
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5