3-[(3R,4S)-4-(dimethylamino)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 334808
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)cc2c(cc1OC)CCC2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H32N2O3/c1-22(2)19-9-10-23(14-17(19)8-5-11-24)21(25)18-12-15-6-4-7-16(15)13-20(18)26-3/h12-13,17,19,24H,4-11,14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: KILRQVZQVAYJTD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3736627
• LogD (pH = 7.4): -0.4115212
• Log P: 2.079841
• 摩尔折射率: 105.2724 cm^3
• 极化性: 40.151047 Å^3
• 极化表面积: 53.01 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: 1.72
• LOG S: -3.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6