N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide

• ChemBase编号: 844488
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: C(=O)(CCN1CCOCC1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C22H34ClN3O2/c1-24(22(27)9-12-25-13-15-28-16-14-25)17-20-3-2-10-26(18-20)11-8-19-4-6-21(23)7-5-19/h4-7,20H,2-3,8-18H2,1H3
• InChIKey: RJLNEHAIYHOJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.512015
• LogD (pH = 7.4): 0.5386149
• Log P: 2.4732172
• 摩尔折射率: 115.8049 cm^3
• 极化性: 45.070995 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.23
• LOG S: -1.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8