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

• ChemBase编号: 839349
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC3CC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CC1)NC1CC1
• InChI: InChI=1S/C18H31N3O/c22-18(19-16-5-6-16)15-2-1-9-21(13-15)17-7-10-20(11-8-17)12-14-3-4-14/h14-17H,1-13H2,(H,19,22)
• InChIKey: GLKNVPGJIKUCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(cyclopropylmethyl)-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): -4.572955
• LogD (pH = 7.4): -2.135852
• Log P: 1.108869
• 摩尔折射率: 89.5392 cm^3
• 极化性: 35.229362 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: 1.1
• LOG S: -1.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5