1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 479536
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C1(C(=O)NCCN2CCC(CC2)c2ccccc2)CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-21-11-7-18(15-21)19(23)20-10-14-22-12-8-17(9-13-22)16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H,20,23)
• InChIKey: YWOSWCFBQBDIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.050446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3202085
• LogD (pH = 7.4): -1.1086794
• Log P: 1.6811861
• 摩尔折射率: 95.1386 cm^3
• 极化性: 37.00905 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: 1.42
• LOG S: -2.71
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5