1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 495413
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(C(=O)O)(CN(CCC(=O)NCc2ccc(F)cc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CCC(=O)NCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H25FN2O3/c1-2-9-19(18(24)25)10-3-11-22(14-19)12-8-17(23)21-13-15-4-6-16(20)7-5-15/h2,4-7H,1,3,8-14H2,(H,21,23)(H,24,25)
• InChIKey: AERZYUBOEBDUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6084204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17596738
• LogD (pH = 7.4): -0.17199668
• Log P: -0.17173983
• 摩尔折射率: 94.295 cm^3
• 极化性: 36.221916 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8