methyl 3-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate

• ChemBase编号: 627777
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H31N3O4/c1-27(16-13-22-10-3-4-14-26-22)23(29)12-11-19-7-6-15-28(18-19)24(30)20-8-5-9-21(17-20)25(31)32-2/h3-5,8-10,14,17,19H,6-7,11-13,15-16,18H2,1-2H3
• InChIKey: VRGGHOSSUNCMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• 别名: methyl 3-{[3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.480671
• LogD (pH = 7.4): 2.52406
• Log P: 2.5246446
• 摩尔折射率: 122.6846 cm^3
• 极化性: 47.018467 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.57
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8