1-(3-methoxyphenyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 511362
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(c2cc(OC)ccc2)CCC(N(CC2CN(CC(C)C)CC2)C)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C22H37N3O/c1-18(2)15-24-11-8-19(17-24)16-23(3)20-9-12-25(13-10-20)21-6-5-7-22(14-21)26-4/h5-7,14,18-20H,8-13,15-17H2,1-4H3
• InChIKey: NVDQZXAGGPYTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(3-methoxyphenyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}piperidin-4-amine
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-1-(3-methoxyphenyl)-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0049946
• LogD (pH = 7.4): -0.8866863
• Log P: 3.2791226
• 摩尔折射率: 111.7144 cm^3
• 极化性: 43.236256 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.91
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7