(5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 367727
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)[C@H]1NC(=O)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H34N4O3/c1-29(18-21-7-3-4-13-27-21)24(17-19-6-5-8-22(16-19)33-2)20-11-14-30(15-12-20)26(32)23-9-10-25(31)28-23/h3-8,13,16,20,23-24H,9-12,14-15,17-18H2,1-2H3,(H,28,31)/t23-,24?/m0/s1
• InChIKey: NQUUZXSVPNAUHV-UXMRNZNESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: (5S)-5-[(4-{2-(3-methoxyphenyl)-1-[methyl(2-pyridinylmethyl)amino]ethyl}-1-piperidinyl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.526953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2355074
• LogD (pH = 7.4): 0.4876144
• Log P: 1.7416494
• 摩尔折射率: 127.407 cm^3
• 极化性: 49.72974 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -0.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7