1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 456126
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2cc(C(N(C)C)C)ccc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCC(CC1)(O)CN1CCCC1)C)C
• InChI: InChI=1S/C21H35N3O/c1-18(22(2)3)20-8-6-7-19(15-20)16-23-13-9-21(25,10-14-23)17-24-11-4-5-12-24/h6-8,15,18,25H,4-5,9-14,16-17H2,1-3H3
• InChIKey: MNLDQHHDUAVRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.33044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.247347
• LogD (pH = 7.4): -3.109369
• Log P: 1.9388846
• 摩尔折射率: 106.7362 cm^3
• 极化性: 41.721954 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.54
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6