[(2S)-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 823503
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-18-4-5-23(22(15-18)24(29)27-12-2-3-20(27)17-28)30-21-8-13-26(14-9-21)16-19-6-10-25-11-7-19/h4-7,10-11,15,20-21,28H,2-3,8-9,12-14,16-17H2,1H3/t20-/m0/s1
• InChIKey: GDUGFVPNAVWVJW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.093876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50637585
• LogD (pH = 7.4): 1.2560636
• Log P: 1.9360577
• 摩尔折射率: 117.8445 cm^3
• 极化性: 45.23882 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.68
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6