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

• ChemBase编号: 473135
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N(C(=O)c1ccncc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccncc1)CC1CCCN1CC
• InChI: InChI=1S/C22H36N4O2/c1-3-25-12-4-5-21(25)18-26(22(27)20-6-10-23-11-7-20)17-19-8-13-24(14-9-19)15-16-28-2/h6-7,10-11,19,21H,3-5,8-9,12-18H2,1-2H3
• InChIKey: BWVMITIJLJSWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-4-carboxamide
• 别名: 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): -4.686899
• LogD (pH = 7.4): -1.2778481
• Log P: 1.3350142
• 摩尔折射率: 114.0644 cm^3
• 极化性: 44.015274 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: 1.9
• LOG S: 0.15
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7