1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 739486
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: c1(c(CN2CC(N3CCCC3)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-15-16(2)19(22-3)9-8-17(15)13-20-10-6-7-18(14-20)21-11-4-5-12-21/h8-9,18H,4-7,10-14H2,1-3H3
• InChIKey: VSUIGRUETIFPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27361983
• LogD (pH = 7.4): 1.0088644
• Log P: 3.6738207
• 摩尔折射率: 93.9176 cm^3
• 极化性: 36.413357 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -1.88
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3