N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 710251
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N(C(=O)C1CNCC1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CNCC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O2/c1-26-13-12-23-10-5-18(6-11-23)16-24(15-17-2-7-21-8-3-17)20(25)19-4-9-22-14-19/h2-3,7-8,18-19,22H,4-6,9-16H2,1H3
• InChIKey: YHZACMVQCWHPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2706795
• LogD (pH = 7.4): -4.1285176
• Log P: 0.17921254
• 摩尔折射率: 103.7042 cm^3
• 极化性: 40.54499 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8