1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 486629
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c1-13-15(19)10-14(11-16(13)20)17(23)22-8-4-18(24,5-9-22)12-21-6-2-3-7-21/h10-11,24H,2-9,12H2,1H3
• InChIKey: MTQQIYGEELXWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.77227104
• LogD (pH = 7.4): 0.32949054
• Log P: 2.6590192
• 摩尔折射率: 98.7546 cm^3
• 极化性: 37.80575 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.328552
• 质子受体: 3
• 质子供体: 1