1-(carbamoylmethyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 712555
• 分子式: C16H29N3O4
• 平均质量: 327.41916
• 单一同位素质量: 327.21580642
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C16H29N3O4/c1-18(11-16(12-20)4-7-23-8-5-16)15(22)13-3-2-6-19(9-13)10-14(17)21/h13,20H,2-12H2,1H3,(H2,17,21)
• InChIKey: BBBLROIPBSWHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.00596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.844347
• LogD (pH = 7.4): -2.1673837
• Log P: -1.7503457
• 摩尔折射率: 87.2047 cm^3
• 极化性: 34.048443 Å^3
• 极化表面积: 96.1 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: 2
• Log P: -0.83
• LOG S: -2.19
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6