ethyl 2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]amino}acetate

• ChemBase编号: 620651
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H33N3O4/c1-4-28-20(25)14-22-21(26)23(2)15-18-6-5-12-24(16-18)13-11-17-7-9-19(27-3)10-8-17/h7-10,18H,4-6,11-16H2,1-3H3,(H,22,26)
• InChIKey: NWIOFWBMCWDLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]amino}acetate
• IUPAC传统名: ethyl 2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]amino}acetate
• 别名: ethyl N-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 15.0086565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5811552
• LogD (pH = 7.4): -0.0437043
• Log P: 1.6723063
• 摩尔折射率: 109.4361 cm^3
• 极化性: 42.46652 Å^3
• 极化表面积: 71.11 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: 2.64
• LOG S: -3.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7