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

• ChemBase编号: 422109
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1)[C@H]1NC(=O)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-34-17-16-31(20-22-8-5-13-28-19-22)25(18-21-6-3-2-4-7-21)23-11-14-30(15-12-23)27(33)24-9-10-26(32)29-24/h2-8,13,19,23-25H,9-12,14-18,20H2,1H3,(H,29,32)/t24-,25?/m0/s1
• InChIKey: TYPOHTLOBLHHAY-SKCDSABHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.488173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5619342
• LogD (pH = 7.4): -0.1454987
• Log P: 1.7708733
• 摩尔折射率: 132.5095 cm^3
• 极化性: 51.586994 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.88
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9