N-cyclopropyl-1-[1-(3-methylbutyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 560806
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCC(C)C)CCC1)NC1CC1
• Canonical SMILES: CC(CCN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C19H35N3O/c1-15(2)7-11-21-12-8-18(9-13-21)22-10-3-4-16(14-22)19(23)20-17-5-6-17/h15-18H,3-14H2,1-2H3,(H,20,23)
• InChIKey: XKMLATWWAKIBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-methylbutyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-methylbutyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-methylbutyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8522105
• LogD (pH = 7.4): -1.4492571
• Log P: 1.9392098
• 摩尔折射率: 96.0194 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 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: 2.42
• LOG S: -2.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5