N-cyclopropyl-1-(1-ethylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 556426
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: C(=O)(C1CN(C2CCN(CC2)CC)CCC1)NC1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C16H29N3O/c1-2-18-10-7-15(8-11-18)19-9-3-4-13(12-19)16(20)17-14-5-6-14/h13-15H,2-12H2,1H3,(H,17,20)
• InChIKey: ZCFWWTKTZWQHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-ethylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-ethylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-ethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6675158
• LogD (pH = 7.4): -2.264758
• Log P: 0.68509966
• 摩尔折射率: 82.3458 cm^3
• 极化性: 32.27435 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3