N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 575647
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H23N3O/c26-22(21-7-3-5-19-4-1-2-6-20(19)21)24-14-18-10-13-25(16-18)15-17-8-11-23-12-9-17/h1-9,11-12,18H,10,13-16H2,(H,24,26)
• InChIKey: MWMQYJTUQNFLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26130643
• LogD (pH = 7.4): 1.4891708
• Log P: 2.6282346
• 摩尔折射率: 104.5083 cm^3
• 极化性: 41.26852 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5