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

• ChemBase编号: 401473
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C22H35N3O4/c1-4-29-21(26)11-13-23-22(27)24(2)16-19-6-5-14-25(17-19)15-12-18-7-9-20(28-3)10-8-18/h7-10,19H,4-6,11-17H2,1-3H3,(H,23,27)
• InChIKey: QJGAPZKYIHUYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.409179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3441426
• LogD (pH = 7.4): 0.19330841
• Log P: 1.909319
• 摩尔折射率: 114.1355 cm^3
• 极化性: 44.3052 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.18
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8