N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 699491
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N1(CC(C(=O)NCCC2=CCCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCC1=CCCCC1
• InChI: InChI=1S/C25H38N4O/c30-25(27-15-10-21-5-2-1-3-6-21)23-7-4-16-29(20-23)24-11-17-28(18-12-24)19-22-8-13-26-14-9-22/h5,8-9,13-14,23-24H,1-4,6-7,10-12,15-20H2,(H,27,30)
• InChIKey: AIEYWUUNZPCUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.102266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.227113
• LogD (pH = 7.4): -0.30020076
• Log P: 2.4448466
• 摩尔折射率: 124.1147 cm^3
• 极化性: 48.108524 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7