2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 326448
• 分子式: C22H35ClN4O2
• 平均质量: 422.9919
• 单一同位素质量: 422.24485406
• SMILES: N(C(=O)c1cc(ncc1)Cl)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccnc(c1)Cl)CC1CCCN1CC
• InChI: InChI=1S/C22H35ClN4O2/c1-3-26-10-4-5-20(26)17-27(22(28)19-6-9-24-21(23)15-19)16-18-7-11-25(12-8-18)13-14-29-2/h6,9,15,18,20H,3-5,7-8,10-14,16-17H2,1-2H3
• InChIKey: WFTVYIZSMLSXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8315728
• LogD (pH = 7.4): -0.41767457
• Log P: 2.159236
• 摩尔折射率: 119.9305 cm^3
• 极化性: 45.952457 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.31
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7