1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 320389
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(C)nn(c1Cl)C)CCc1ccccn1
• InChI: InChI=1S/C19H28ClN5/c1-15-18(19(20)24(3)22-15)14-25-11-6-8-17(13-25)23(2)12-9-16-7-4-5-10-21-16/h4-5,7,10,17H,6,8-9,11-14H2,1-3H3
• InChIKey: KXYSRKODNSYZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2210238
• LogD (pH = 7.4): 0.31312954
• Log P: 2.1024225
• 摩尔折射率: 114.7647 cm^3
• 极化性: 40.074574 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.64
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6