1-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 510707
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC1CC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CC2CC2)C)ccc1OC
• InChI: InChI=1S/C20H32N2O2/c1-21(18-5-4-11-22(15-18)14-17-6-7-17)12-10-16-8-9-19(23-2)20(13-16)24-3/h8-9,13,17-18H,4-7,10-12,14-15H2,1-3H3
• InChIKey: XBZMBCUPBFQPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95203596
• LogD (pH = 7.4): 0.49363637
• Log P: 3.1527476
• 摩尔折射率: 99.4544 cm^3
• 极化性: 38.992256 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -1.76
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6