1-acetyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 581604
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C)CCC(C(=O)NCCN2CC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-16(24)23-12-8-18(9-13-23)20(25)21-10-14-22-11-7-19(15-22)17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3,(H,21,25)
• InChIKey: IMBWQWOMHHWAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9348545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0310562
• LogD (pH = 7.4): -0.27697185
• Log P: 0.8301267
• 摩尔折射率: 99.4868 cm^3
• 极化性: 38.5172 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: 0.91
• LOG S: -2.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5