dimethyl[(4-{1-[(3-methylpyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 787498
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(Cc2ncccc2C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1ncccc1C)C
• InChI: InChI=1S/C21H29N3/c1-17-7-6-13-22-20(17)16-24-14-5-4-8-21(24)19-11-9-18(10-12-19)15-23(2)3/h6-7,9-13,21H,4-5,8,14-16H2,1-3H3
• InChIKey: JFOFKHPWNLWPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[(3-methylpyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[(3-methylpyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(3-methyl-2-pyridinyl)methyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6927868
• LogD (pH = 7.4): 1.6859107
• Log P: 3.8678665
• 摩尔折射率: 101.9303 cm^3
• 极化性: 39.7505 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.75
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5