1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 474258
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC1=CCCCC1)NC1CC1
• InChI: InChI=1S/C22H35N3O2/c26-21(16-17-4-2-1-3-5-17)25-14-10-20(11-15-25)24-12-8-18(9-13-24)22(27)23-19-6-7-19/h4,18-20H,1-3,5-16H2,(H,23,27)
• InChIKey: YVDAMZAMJJBUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-(1-cyclohexen-1-ylacetyl)-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0136847
• LogD (pH = 7.4): -0.55686957
• Log P: 1.2958028
• 摩尔折射率: 108.6497 cm^3
• 极化性: 42.034954 Å^3
• 极化表面积: 52.65 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: 0.1
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5