dimethyl(1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}ethyl)amine

• ChemBase编号: 566254
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(C(N(C)C)C)CC1)C
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc2c(c1)n(C)cc2)C)C
• InChI: InChI=1S/C19H29N3/c1-15(20(2)3)17-8-11-22(12-9-17)14-16-5-6-18-7-10-21(4)19(18)13-16/h5-7,10,13,15,17H,8-9,11-12,14H2,1-4H3
• InChIKey: GEABCADQSFRUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}ethyl)amine
• IUPAC传统名: dimethyl(1-{1-[(1-methylindol-6-yl)methyl]piperidin-4-yl}ethyl)amine
• 别名: N,N-dimethyl-1-{1-[(1-methyl-1H-indol-6-yl)methyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.6201115
• LogD (pH = 7.4): -1.425253
• Log P: 3.1410625
• 摩尔折射率: 95.2718 cm^3
• 极化性: 38.149143 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.96
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4