3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 710479
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1c2c([nH]c1CCC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO)ccc(c2C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C22H34N4O2/c1-15-7-8-18-22(16(15)2)24-20(23-18)9-10-21(28)26-12-11-19(25(3)4)17(14-26)6-5-13-27/h7-8,17,19,27H,5-6,9-14H2,1-4H3,(H,23,24)/t17-,19+/m1/s1
• InChIKey: JLVWIHNZHZEMAA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 12.600966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.277818
• LogD (pH = 7.4): -0.6799551
• Log P: 1.8332722
• 摩尔折射率: 112.9987 cm^3
• 极化性: 44.743618 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7