N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 354458
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O3/c1-4-28(22(30)20-14-21(29)26(3)23(31)25(20)2)16-18-8-6-11-27(15-18)12-10-17-7-5-9-19(24)13-17/h5,7,9,13-14,18H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: CKIOHWMCJQICIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0916802
• LogD (pH = 7.4): 0.6262513
• Log P: 1.9017049
• 摩尔折射率: 119.1865 cm^3
• 极化性: 44.703747 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.43
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 6