1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 615451
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: N1(CCC(NCc2cc(CN3CCCC3)ccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H29N3/c1-20-11-7-18(8-12-20)19-14-16-5-4-6-17(13-16)15-21-9-2-3-10-21/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3
• InChIKey: GHGVFLUCDXNZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine
• 别名: 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.531937
• LogD (pH = 7.4): -2.7611015
• Log P: 1.9055951
• 摩尔折射率: 90.8408 cm^3
• 极化性: 35.604286 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 2.04
• LOG S: -2.03
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5