2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 341285
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1cc(ncc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)Cl)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H30ClN3O2/c1-3-27(23(28)20-9-11-25-22(24)15-20)17-19-7-5-12-26(16-19)13-10-18-6-4-8-21(14-18)29-2/h4,6,8-9,11,14-15,19H,3,5,7,10,12-13,16-17H2,1-2H3
• InChIKey: SBPWWRPJPSACHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4963555
• LogD (pH = 7.4): 2.150557
• Log P: 3.6190224
• 摩尔折射率: 119.3887 cm^3
• 极化性: 45.440807 Å^3
• 极化表面积: 45.67 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: 3.31
• LOG S: -4.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6