methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate

• ChemBase编号: 524409
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(NC1CN(Cc2ncccc2)CCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)16-7-4-6-15(12-16)19(24)22-18-9-5-11-23(14-18)13-17-8-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,24)
• InChIKey: HIJJGRNVMDXIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-({[1-(2-pyridinylmethyl)-3-piperidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.340098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0464108
• LogD (pH = 7.4): 2.0672216
• Log P: 2.1235209
• 摩尔折射率: 99.2222 cm^3
• 极化性: 38.120853 Å^3
• 极化表面积: 71.53 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: 2.42
• LOG S: -3.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5