(3S,5R)-N3-(4-methylphenyl)-N5-[2-(pyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 818433
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCN2CCCC2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-4-6-18(7-5-15)23-20(26)17-12-16(13-21-14-17)19(25)22-8-11-24-9-2-3-10-24/h4-7,16-17,21H,2-3,8-14H2,1H3,(H,22,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: UYRGPOGBVZEYJW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(pyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(pyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-(2-pyrrolidin-1-ylethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.307661
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6576524
• LogD (pH = 7.4): -1.4212993
• Log P: 1.2036903
• 摩尔折射率: 104.6047 cm^3
• 极化性: 40.033203 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6