N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 408241
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)NCCCC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H32N4O/c1-2-3-10-22-20(25)24-13-8-19(16-24)18-6-11-23(12-7-18)15-17-5-4-9-21-14-17/h4-5,9,14,18-19H,2-3,6-8,10-13,15-16H2,1H3,(H,22,25)
• InChIKey: YHZLESVNTUFTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
• 别名: N-butyl-3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.69256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0789776
• LogD (pH = 7.4): 0.6500528
• Log P: 1.8833557
• 摩尔折射率: 101.8491 cm^3
• 极化性: 39.46429 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4