methyl({1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 629463
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)CCC(c1ccccc1)C
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C19H29N5/c1-16(17-6-4-3-5-7-17)8-11-23-12-9-19(10-13-23)24-15-18(14-20-2)21-22-24/h3-7,15-16,19-20H,8-14H2,1-2H3
• InChIKey: FLNHAGQQQWTXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[1-(3-phenylbutyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-1-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3730235
• LogD (pH = 7.4): -0.29872525
• Log P: 2.4315789
• 摩尔折射率: 110.0125 cm^3
• 极化性: 38.28857 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.95
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 9