[3-(cyclopropylmethyl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 489776
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: n1c(N(C)C)ccc(CN2CC(CC3CC3)(CO)CCC2)c1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(nc1)N(C)C)CC1CC1
• InChI: InChI=1S/C18H29N3O/c1-20(2)17-7-6-16(11-19-17)12-21-9-3-8-18(13-21,14-22)10-15-4-5-15/h6-7,11,15,22H,3-5,8-10,12-14H2,1-2H3
• InChIKey: WBQRBRFCUMSMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52653456
• LogD (pH = 7.4): 1.2293566
• Log P: 2.4244707
• 摩尔折射率: 91.9207 cm^3
• 极化性: 35.19828 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.26
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6