1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 466211
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCC2N(CCC2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCC1CCCN1C
• InChI: InChI=1S/C25H41N5O/c1-20-5-3-6-22(27-20)19-29-15-11-24(12-16-29)30-17-9-21(10-18-30)25(31)26-13-8-23-7-4-14-28(23)2/h3,5-6,21,23-24H,4,7-19H2,1-2H3,(H,26,31)
• InChIKey: NCEUUANALUCZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.095734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3853884
• LogD (pH = 7.4): -3.3744686
• Log P: 0.97063124
• 摩尔折射率: 127.1607 cm^3
• 极化性: 49.79451 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.1
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7