N-cyclopropyl-1-[1-(2-methylpropyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 865201
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)CC(C)C)CCC1)NC1CC1
• Canonical SMILES: CC(CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H33N3O/c1-14(2)12-20-10-7-17(8-11-20)21-9-3-4-15(13-21)18(22)19-16-5-6-16/h14-17H,3-13H2,1-2H3,(H,19,22)
• InChIKey: HPTNAVAXZMYWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methylpropyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methylpropyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-isobutyl-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): -4.200187
• LogD (pH = 7.4): -1.7889931
• Log P: 1.5725949
• 摩尔折射率: 91.3414 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4