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

• ChemBase编号: 779550
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O/c27-23(22-11-3-9-20-8-1-2-10-21(20)22)25-15-19-7-5-13-26(17-19)16-18-6-4-12-24-14-18/h1-4,6,8-12,14,19H,5,7,13,15-17H2,(H,25,27)
• InChIKey: XFTQDYKLTOGEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34962296
• LogD (pH = 7.4): 2.1212807
• Log P: 3.0728033
• 摩尔折射率: 109.1093 cm^3
• 极化性: 43.115463 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: 3.0
• LOG S: -4.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5