({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 356162
• 分子式: C21H28ClN3
• 平均质量: 357.92012
• 单一同位素质量: 357.19717559
• SMILES: N1(CC(CN(Cc2cnccc2)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccnc1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3/c1-24(15-19-4-2-11-23-14-19)16-20-5-3-12-25(17-20)13-10-18-6-8-21(22)9-7-18/h2,4,6-9,11,14,20H,3,5,10,12-13,15-17H2,1H3
• InChIKey: JROGNEVSNLHYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4221214
• LogD (pH = 7.4): 1.2298211
• Log P: 3.8431127
• 摩尔折射率: 106.7865 cm^3
• 极化性: 41.562164 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7