[3-(cyclopropylmethyl)-1-[2-(diethylamino)ethyl]piperidin-3-yl]methanol

• ChemBase编号: 599979
• 分子式: C16H32N2O
• 平均质量: 268.43808
• 单一同位素质量: 268.25146365
• SMILES: C1(CN(CCN(CC)CC)CCC1)(CC1CC1)CO
• Canonical SMILES: CCN(CCN1CCCC(C1)(CO)CC1CC1)CC
• InChI: InChI=1S/C16H32N2O/c1-3-17(4-2)10-11-18-9-5-8-16(13-18,14-19)12-15-6-7-15/h15,19H,3-14H2,1-2H3
• InChIKey: KKJVPZQBGXXIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[2-(diethylamino)ethyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[2-(diethylamino)ethyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[2-(diethylamino)ethyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.127666
• LogD (pH = 7.4): -0.5176502
• Log P: 1.9474291
• 摩尔折射率: 82.2392 cm^3
• 极化性: 32.42817 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.51
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8