1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 558211
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c21-18(25)20(6-7-20)19(26)24-11-5-17(14-24)16-3-9-23(10-4-16)13-15-2-1-8-22-12-15/h1-2,8,12,16-17H,3-7,9-11,13-14H2,(H2,21,25)
• InChIKey: GTFRKAARNYXUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.159237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5724463
• LogD (pH = 7.4): -0.8434162
• Log P: 0.38988677
• 摩尔折射率: 99.8417 cm^3
• 极化性: 38.810986 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.07
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5